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Pigment Red 49:1
CAS: 1103-38-4 | C20H14BaN2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1103-38-4
Molecular Formula:
C20H14BaN2O4S
Molecular Weight:
515.7370000000001 g/mol
Names and Synonyms:
Pigment Red 49:1
PR 49:1
Lithol Scarlet LB 198
Lithol Scarlet 198
Seikafast Red 116
Sunbrite Red 49:1
D&C Red No. 12 barium lake
Sunbrite Red 210-4200
D&C Red No. 12
Lithol Red D 4469
C.I. 15630:1
Symuler Red 3016
Seikafast Red LR 116
Japan Red No. 207
Japan Red 207
Lithol Red RL .56
Pigment Red 49:1
Red No. 207
Barium 2-(2-hydroxy-1-naphthylazo)-1-naphthalenesulfonate
Symuler Red 2R BA salt
C.I. Pigment Red 49:1
Barium Lithol Red
D and C Red No. 12
Vulcanosine Red RBKX
Sanyo Lithol Red R
Sanyo Lacquer Red RN
Sanyo Fast Red NN
Lithol Red 22060
Red Toner YTA
Poster Red
Lithol Red Barium Toner
Lithol Red 27965
Lithol Red 18959
Light Red RCN
Light Red RB
Isol Tobias Red RB
Isol Tobias Red GB
Isol Tobias Red 3BK
Isol Red Toner RB
Isol Red Toner GB
Isol Red 3BK
Irgalite Red BRL
Eljon Lithol Red MS
Dainichi Lithol Red R
Calcotone Red B
Barium Lithol
1883 Red
C.I. Pigment Red 49, barium salt
1-Naphthalenesulfonic acid, 2-[(2-hydroxy-1-naphthalenyl)azo]-, barium salt (2:1)
C.I. Pigment Red 49, barium salt (2:1)
1-Naphthalenesulfonic acid, 2-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-, barium salt (2:1)
Identifiers:
SMILES:
O=S(=O)(O)c1c(N=Nc2c(O)ccc3ccccc23)ccc2ccccc12.[Ba]
InChI:
InChI=1S/C20H14N2O4S.Ba/c23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h1-12,23H,(H,24,25,26);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 515.74 g/mol | Legacy Database |
| cas-canonical-smile | [Ba].O=S(=O)(O)C1=C(N=NC2=C(O)C=CC=3C=CC=CC32)C=CC=4C=CC=CC41 None | Legacy Database |
| cas-inchi | InChI=1S/C20H14N2O4S.Ba/c23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h1-12,23H,(H,24,25,26); None | Legacy Database |
| cas-inchi-key | InChIKey=IKWHLVAHPTZGKC-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Pigment Red 49:1 None | Legacy Database |
| LogP | 4.979900000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 515.7370000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 515.972675128 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 28 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 4 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 99.32000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 109.30540000000003 | RDKit |
